1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene

C12H11FN2O4 — CID 117419254

IUPAC1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C1(N=C=O)CCC1
InChIInChI=1S/C12H11FN2O4/c1-19-11-9(12(14-7-16)3-2-4-12)5-8(15(17)18)6-10(11)13/h5-6H,2-4H2,1H3
InChIKeyHKZWAWBXCJYVPM-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.46
Rot. Bonds4

About 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene

1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene (PubChem CID 117419254) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene
PubChem CID117419254
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C1(N=C=O)CCC1
InChIInChI=1S/C12H11FN2O4/c1-19-11-9(12(14-7-16)3-2-4-12)5-8(15(17)18)6-10(11)13/h5-6H,2-4H2,1H3
InChIKeyHKZWAWBXCJYVPM-UHFFFAOYSA-N
XLogP2.46
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene
CID 117449699
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine
CID 117424308
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentane-1-carboxylic acid
CID 117455172
[1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentyl]methanamine
CID 117424334
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117430569
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene?
The IUPAC name of 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene (CID 117419254) is 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene?
The canonical SMILES for 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene is COc1c(F)cc([N+](=O)[O-])cc1C1(N=C=O)CCC1.
What is the InChIKey of 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene?
The InChIKey is HKZWAWBXCJYVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-19-11-9(12(14-7-16)3-2-4-12)5-8(15(17)18)6-10(11)13/h5-6H,2-4H2,1H3.
What are the key properties of 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene?
1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene has a molecular weight of 266.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene is sourced from PubChem (CID 117419254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).